N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclohexanecarboxamide

• ChemBase编号: 707750
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)CC(NC(=O)C2CCCCC2)C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCCCC1)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c20-16-8-6-14(7-9-16)10-11-22-13-17(12-18(22)23)21-19(24)15-4-2-1-3-5-15/h6-9,15,17H,1-5,10-13H2,(H,21,24)
• InChIKey: GTKWQNIWCHLXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclohexanecarboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}cyclohexanecarboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.207163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7063737
• LogD (pH = 7.4): 2.706374
• Log P: 2.706374
• 摩尔折射率: 90.2496 cm^3
• 极化性: 34.899677 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.04
• LOG S: -3.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5